Information card for entry 1543563

Structure parameters

• Formula: C8 H8 Cl5 N4 O2 P3
• Calculated formula: C8 H8 Cl5 N4 O2 P3
• SMILES: P1(=NP(=NP(=N1)(Cl)Cl)(Cl)Cl)(Nc1ccc2OCCOc2c1)Cl
• Title of publication: Investigation of nucleophilic substitution pathway for the reactions of 1,4-benzodioxan-6-amine with chlorocyclophosphazenes
• Authors of publication: Hanife Ibisoglu; Serap Besli; Fatma Yuksel; Ilker Un; Adem Kilic
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2014
• Pages of publication: 216 - 226
• a: 11.2649 ± 0.0002 Å
• b: 8.5931 ± 0.0002 Å
• c: 34.9591 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3384.06 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0605
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0721
• Weighted residual factors for all reflections included in the refinement: 0.0784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No